GENERAL INFO

Title: 000226843
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/143672
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H16N2
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -347.229916247 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5632 0.5628 1.2482 2.0781

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.5708 -50.3177 -50.8099 -0.4553 -1.8884 -0.2023

JOB |

Energies

Energy Value Units
SCF Done: -347.229916944 Eh
Zero-point correction 0.216637 Eh
Thermal correction to Energy 0.227781 Eh
Thermal correction to Enthalpy 0.228725 Eh
Thermal correction to Gibbs Free Energy 0.180941 Eh
Sum of electronic and zero-point Energies -347.013280 Eh
Sum of electronic and thermal Energies -347.002136 Eh
Sum of electronic and thermal Enthalpies -347.001192 Eh
Sum of electronic and thermal Free Energies -347.048976 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4882 -0.0059 1.4506 2.0782

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.4332 -50.2179 -51.1409 -0.0300 2.2316 -0.0071

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